Materials Data on Ti3Ga by Materials Project

doi:10.17188/1281800

Title: Materials Data on Ti3Ga by Materials Project

Abstract

Ti3Ga is Hg_xSn-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and two equivalent Ga atoms to form TiTi6Ga2 hexagonal bipyramids that share corners with eight equivalent TiTi6Ga2 hexagonal bipyramids, edges with eight equivalent GaTi6Ga2 hexagonal bipyramids, and edges with sixteen equivalent TiTi6Ga2 hexagonal bipyramids. There are four shorter (2.74 Å) and two longer (2.75 Å) Ti–Ti bond lengths. Both Ti–Ga bond lengths are 2.74 Å. Ga is bonded to six equivalent Ti and two equivalent Ga atoms to form GaTi6Ga2 hexagonal bipyramids that share corners with eight equivalent GaTi6Ga2 hexagonal bipyramids and edges with twenty-four equivalent TiTi6Ga2 hexagonal bipyramids. Both Ga–Ga bond lengths are 2.75 Å.

Publication Date:: 2020-05-02

Other Number(s):: mp-672250

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ti3Ga; Ga-Ti

OSTI Identifier:: 1281800

DOI:: 10.17188/1281800

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                    The Materials Project. Materials Data on Ti3Ga by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281800.

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                    The Materials Project. Materials Data on Ti3Ga by Materials Project.  United States.  doi:10.17188/1281800.

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                    The Materials Project. 2020.  
"Materials Data on Ti3Ga by Materials Project".  United States.  doi:10.17188/1281800.  https://www.osti.gov/servlets/purl/1281800. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1281800,

  title        = {Materials Data on Ti3Ga by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3Ga is Hg_xSn-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and two equivalent Ga atoms to form TiTi6Ga2 hexagonal bipyramids that share corners with eight equivalent TiTi6Ga2 hexagonal bipyramids, edges with eight equivalent GaTi6Ga2 hexagonal bipyramids, and edges with sixteen equivalent TiTi6Ga2 hexagonal bipyramids. There are four shorter (2.74 Å) and two longer (2.75 Å) Ti–Ti bond lengths. Both Ti–Ga bond lengths are 2.74 Å. Ga is bonded to six equivalent Ti and two equivalent Ga atoms to form GaTi6Ga2 hexagonal bipyramids that share corners with eight equivalent GaTi6Ga2 hexagonal bipyramids and edges with twenty-four equivalent TiTi6Ga2 hexagonal bipyramids. Both Ga–Ga bond lengths are 2.75 Å.},

  doi          = {10.17188/1281800},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)